5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one

C42H70O13 — CID 144739302

About 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one

5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one (PubChem CID 144739302) has the molecular formula C42H70O13 and a molecular weight of 783.01 g/mol. Its IUPAC name is 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one
• PubChem CID: 144739302
• Molecular Formula: C42H70O13
• Molecular Weight: 783.01 g/mol
• Exact Mass: 782.48
• IUPAC Name: 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one
• SMILES: CC(C)=CCC[C@](C)(OC1OC(COC2OC(CO)C(O)CC2=O)C(O)C(O)C1O)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C
• InChI: InChI=1S/C42H70O13/c1-21(2)10-9-13-42(8,55-37-34(51)33(50)32(49)28(54-37)20-52-36-25(46)16-23(44)27(19-43)53-36)22-11-15-40(6)31(22)24(45)17-29-39(5)14-12-30(48)38(3,4)35(39)26(47)18-41(29,40)7/h10,22-24,26-37,43-45,47-51H,9,11-20H2,1-8H3/t22?,23?,24?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40-,41?,42+/m1/s1
• InChIKey: PILDOZSIOOYHDA-CQSXFWPYSA-N
• XLogP: 2.36
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.01
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one?

The IUPAC name of 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one (CID 144739302) is 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one.

What is the SMILES notation for 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one?

The canonical SMILES for 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one is CC(C)=CCC[C@](C)(OC1OC(COC2OC(CO)C(O)CC2=O)C(O)C(O)C1O)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C.

What is the InChIKey of 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one?

The InChIKey is PILDOZSIOOYHDA-CQSXFWPYSA-N. The full InChI is InChI=1S/C42H70O13/c1-21(2)10-9-13-42(8,55-37-34(51)33(50)32(49)28(54-37)20-52-36-25(46)16-23(44)27(19-43)53-36)22-11-15-40(6)31(22)24(45)17-29-39(5)14-12-30(48)38(3,4)35(39)26(47)18-41(29,40)7/h10,22-24,26-37,43-45,47-51H,9,11-20H2,1-8H3/t22?,23?,24?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40-,41?,42+/m1/s1.

What are the key properties of 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one?

5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one has a molecular weight of 783.01 g/mol, XLogP of 2.36, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[(2S)-6-methyl-2-[(14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxan-3-one is sourced from PubChem (CID 144739302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).